Atomic scale model and electronic structure of Cu$_2$O/CH$_3$NH$_3$PbI$_3$ interfaces in perovskite solar cells

Abstract

Cuprous oxide has been conceived as a potential alternative to traditional organic hole transport layers in hybrid halide perovskite-based solar cells. Device simulations predict record efficiencies using this semiconductor, but experimental results do not yet show this trend. More detailed knowledge about the Cu 2 O/perovskite interface is mandatory to improve the photoconversion efficiency. Using density functional theory calculations, here we study the interfaces of CH 3 NH 3 PbI 3 with Cu 2 O to assess their influence on device performance. Several atomistic models of these interfaces are provided for the first time, considering different compositions of